trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H12F2O4 — CID 22837141

IUPACtrans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C#CC(=O)OCC(F)F
InChIInChI=1S/C11H12F2O4/c1-11(2)6(9(11)10(15)16)3-4-8(14)17-5-7(12)13/h6-7,9H,5H2,1-2H3,(H,15,16)/t6-,9-/m0/s1
InChIKeyHYKADAJONDPYEU-RCOVLWMOSA-N
MW246.21 g/mol
LogP1.15
Rot. Bonds3

About trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22837141) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22837141
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Nametrans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C#CC(=O)OCC(F)F
InChIInChI=1S/C11H12F2O4/c1-11(2)6(9(11)10(15)16)3-4-8(14)17-5-7(12)13/h6-7,9H,5H2,1-2H3,(H,15,16)/t6-,9-/m0/s1
InChIKeyHYKADAJONDPYEU-RCOVLWMOSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 134469317
rac-(1R,2S)-1-(ethoxycarbonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 165592163
1,1-dimethylethyl (1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)-1-propynyl]-cyclopropane-carboxylate
CID 13390081
2,2-Dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 13390082
(1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)-1-propynyl]-cyclopropane-carboxylic acid
CID 13390083
3-[3-(2,2-Difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19838853
Ethyl 2,2-dimethyl-3-(3,3,3-trifluoroprop-1-ynyl)cyclopropane-1-carboxylate
CID 20260280
2,2-Dimethyl-3-(3,3,3-trifluoroprop-1-ynyl)cyclopropane-1-carboxylic acid
CID 20438935
1-Ethynyl-2,2-dimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 20438936
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 22837137
cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22837161
3-(Fluoroethynyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 45084850

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22837141) is trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C#CC(=O)OCC(F)F.
What is the InChIKey of trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HYKADAJONDPYEU-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-11(2)6(9(11)10(15)16)3-4-8(14)17-5-7(12)13/h6-7,9H,5H2,1-2H3,(H,15,16)/t6-,9-/m0/s1.
What are the key properties of trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22837141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).